CID 71430752

98136-05-1

Structural Information

Molecular Formula
C6H8O3S
SMILES
C1CC(=CS(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O3S/c7-6(8)5-2-1-3-10(9)4-5/h4H,1-3H2,(H,7,8)
InChIKey
LCZRJEBLZAGQDW-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-thiopyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 130.1
[M+Na]+ 183.00863 140.3
[M+NH4]+ 178.05323 138.2
[M+K]+ 198.98257 134.0
[M-H]- 159.01213 130.7
[M+Na-2H]- 180.99408 134.1
[M]+ 160.01886 131.9
[M]- 160.01996 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.